Popular GitHub Repositories for Materials Informatics

MACE-MP models

The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)

A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai

Graph-Aware Attention for Adaptive Dynamics in Transformers

Probabilistic machine learning for reconstruction and parametrization of electronic band sturcture from photoemission spectroscopy data

Official implementation of "Gradient Boosted and Statistical Feature Selection Pipeline for Materials Property Predictions"

Formula graph self-attention network for representation-domain independent materials discovery (Finder)

Generative model variational autoencoder (VAE) implementation for the predictions of phase separation in binary alloys

Entropy-targeted active learning for bias mitigation in materials data.

Regression model package predicting the energy above hull of perovskite oxides.